Materials Data on Cr2Se3 by Materials Project

doi:10.17188/1758095

Title: Materials Data on Cr2Se3 by Materials Project

Dataset
Other Related Research

Abstract

Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.65 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.64 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.61 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1226456

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cr2Se3; Cr-Se

OSTI Identifier:: 1758095

DOI:: https://doi.org/10.17188/1758095

Citation Formats


                    The Materials Project. Materials Data on Cr2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758095.

Copy to clipboard


                    The Materials Project. Materials Data on Cr2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758095

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cr2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758095.  https://www.osti.gov/servlets/purl/1758095. Pub date:Thu Sep 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1758095,

  title        = {Materials Data on Cr2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.46–2.65 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.64 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.61 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ atoms. In the sixth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 square pyramids.},

  doi          = {10.17188/1758095},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1758095

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Cr2Se3 by Materials Project

Dataset The Materials Project

Cr2Se3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–Se bond lengths are 2.54 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–Se bond lengths are 2.56 Å. In the thirdmore »« less
Materials Data on Cr2Se3 by Materials Project

Dataset The Materials Project

Cr2Se3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–Se bond lengths are 2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Cr–Se bond lengths are 2.54 Å. In the third Cr3+ site, Cr3+ ismore »« less
Materials Data on Cr2Se3 by Materials Project

Dataset The Materials Project

Cr2Se3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–Se bond distances ranging from 2.54–2.62 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distancesmore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records